GENERAL INFO

Title: 000250867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H11NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -972.674890885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2173 4.6778 -0.0012 6.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3150 -124.0915 -137.2498 15.9662 -0.0009 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -972.674899707 Eh
Zero-point correction 0.249851 Eh
Thermal correction to Energy 0.266076 Eh
Thermal correction to Enthalpy 0.267021 Eh
Thermal correction to Gibbs Free Energy 0.206078 Eh
Sum of electronic and zero-point Energies -972.425049 Eh
Sum of electronic and thermal Energies -972.408823 Eh
Sum of electronic and thermal Enthalpies -972.407879 Eh
Sum of electronic and thermal Free Energies -972.468822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1274 4.7574 0.0012 6.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8354 -124.3589 -137.2495 -15.1589 -0.0004 -0.0026

Report data Creative Commons License
This HTML file Creative Commons License